2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide

C52H44F6N12O8S2 — CID 118514053

IUPAC2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide
SMILESCN(c1ccc(C(C(=O)Nc2ccc(OC(F)(F)F)cc2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C52H44F6N12O8S2/c1-69(43-25-27-61-49(67-43)65-35-5-3-7-41(29-35)79(59,73)74)37-17-9-31(10-18-37)45(47(71)63-33-13-21-39(22-14-33)77-51(53,54)55)46(48(72)64-34-15-23-40(24-16-34)78-52(56,57)58)32-11-19-38(20-12-32)70(2)44-26-28-62-50(68-44)66-36-6-4-8-42(30-36)80(60,75)76/h3-30,45-46H,1-2H3,(H,63,71)(H,64,72)(H2,59,73,74)(H2,60,75,76)(H,61,65,67)(H,62,66,68)
InChIKeyKKELJWSDHFSZAH-UHFFFAOYSA-N
MW1143.12 g/mol
LogP9.53
Rot. Bonds19

About 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide

2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide (PubChem CID 118514053) has the molecular formula C52H44F6N12O8S2 and a molecular weight of 1143.12 g/mol. Its IUPAC name is 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide.

Molecular Properties

Compound Name2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide
PubChem CID118514053
Molecular FormulaC52H44F6N12O8S2
Molecular Weight1143.12 g/mol
Exact Mass1142.28
IUPAC Name2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide
SMILESCN(c1ccc(C(C(=O)Nc2ccc(OC(F)(F)F)cc2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C52H44F6N12O8S2/c1-69(43-25-27-61-49(67-43)65-35-5-3-7-41(29-35)79(59,73)74)37-17-9-31(10-18-37)45(47(71)63-33-13-21-39(22-14-33)77-51(53,54)55)46(48(72)64-34-15-23-40(24-16-34)78-52(56,57)58)32-11-19-38(20-12-32)70(2)44-26-28-62-50(68-44)66-36-6-4-8-42(30-36)80(60,75)76/h3-30,45-46H,1-2H3,(H,63,71)(H,64,72)(H2,59,73,74)(H2,60,75,76)(H,61,65,67)(H,62,66,68)
InChIKeyKKELJWSDHFSZAH-UHFFFAOYSA-N
XLogP9.53
TPSA279.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.12
LogP ≤ 59.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide?
The IUPAC name of 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide (CID 118514053) is 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide.
What is the SMILES notation for 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide?
The canonical SMILES for 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide is CN(c1ccc(C(C(=O)Nc2ccc(OC(F)(F)F)cc2)C(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide?
The InChIKey is KKELJWSDHFSZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44F6N12O8S2/c1-69(43-25-27-61-49(67-43)65-35-5-3-7-41(29-35)79(59,73)74)37-17-9-31(10-18-37)45(47(71)63-33-13-21-39(22-14-33)77-51(53,54)55)46(48(72)64-34-15-23-40(24-16-34)78-52(56,57)58)32-11-19-38(20-12-32)70(2)44-26-28-62-50(68-44)66-36-6-4-8-42(30-36)80(60,75)76/h3-30,45-46H,1-2H3,(H,63,71)(H,64,72)(H2,59,73,74)(H2,60,75,76)(H,61,65,67)(H,62,66,68).
What are the key properties of 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide?
2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide has a molecular weight of 1143.12 g/mol, XLogP of 9.53, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-N,N'-bis[4-(trifluoromethoxy)phenyl]butanediamide is sourced from PubChem (CID 118514053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).